[QE-users] Same run not accelerated when starting from converged rho and wfc

[Antoine Jay]

Dear all,

I'am doing two consecutive scf calculations with exactly the same structure and parameters by calling qe6.5 as a library (attached output files).
For the second call, I use the options:
startingwfc='file' and input_rho ='rho.in'
where these inputs are the converged wfc1.dat and charge-density.dat of the first step.
Here I face two problems:

-I expected that the initial scf accuracy is 10^-11 as obtained at the end of the first step, but it is only 10^-4.
How is it possible to explain such a decrease? I generally loose only 2 orders of magnitude by doing this.

-Even with less scf iterations, the cpu time is greater.
Is it possible that some extra memory is allocated by qe when input rho and wfc are asked, and not desallocated?

Note that until now, I have these troubles only when I use paw pseudopotentials on big systems.

Regards,

Antoine Jay
LAAS-CNRS
Toulouse France





 
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